[(3R,5R)-1-[3-(dimethylamino)benzoyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 827025
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C20H31N3O2/c1-21(2)19-7-5-6-18(11-19)20(25)23-13-16(10-17(14-23)15-24)12-22-8-3-4-9-22/h5-7,11,16-17,24H,3-4,8-10,12-15H2,1-2H3/t16-,17-/m1/s1
• InChIKey: JQCQRWHTPGEQBC-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-[3-(dimethylamino)benzoyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-[3-(dimethylamino)benzoyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-[3-(dimethylamino)benzoyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.43006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1161056
• LogD (pH = 7.4): -0.8496288
• Log P: 1.2838941
• 摩尔折射率: 103.3712 cm^3
• 极化性: 38.926792 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.7
• LOG S: -3.18
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5